N-{1-[4'-(3-Butoxyphenoxy)[1,1'-biphenyl]-4-yl]ethyl}acetamide

ID: ALA4757670

PubChem CID: 162657062

Max Phase: Preclinical

Molecular Formula: C26H29NO3

Molecular Weight: 403.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)c1

Standard InChI:  InChI=1S/C26H29NO3/c1-4-5-17-29-25-7-6-8-26(18-25)30-24-15-13-23(14-16-24)22-11-9-21(10-12-22)19(2)27-20(3)28/h6-16,18-19H,4-5,17H2,1-3H3,(H,27,28)

Standard InChI Key:  DUKFRDNKSGBHSX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.6053  -10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3202  -10.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0365  -10.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0337   -9.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3184   -8.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517  -10.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4654  -10.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1773  -10.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8905  -10.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4592   -9.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5992   -8.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3152   -9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0279   -8.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0260   -8.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3053   -7.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5955   -8.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7387   -7.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4549   -8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7352   -6.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1676   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8838   -7.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1641   -6.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906  -10.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1764  -10.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4617  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7475  -10.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0327  -10.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
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  4  7  1  0
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  8  9  2  0
  9 10  1  0
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 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757670

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.52

Molecular Weight (Monoisotopic): 403.2147

AlogP: 6.52

#Rotatable Bonds: 9

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.71

References

1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H.  (2021)  Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors.,  35  [PMID:33607488] [10.1016/j.bmc.2021.116056]

Source

Source(1):

• Scientific Literature